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ENAMINE-ZINC03385965

MMsINC code: MMs01410514

Type: Neutral
Formula: C17H16ClNO4
SMILES:   Clc1cc(ccc1)C(OCC(=O)NCc1ccc(OC)cc1)=O
InChI:   InChI=1/C17H16ClNO4/c1-22-15-7-5-12(6-8-15)10-19-16(20)11-23-17(21)13-3-2-4-14(18)9-13/h2-9H,10-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.771 g/mol  logS: -4.49175  SlogP: 3.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301008  Sterimol/B1: 2.86626  Sterimol/B2: 2.9429  Sterimol/B3: 4.55986
  Sterimol/B4: 5.92273  Sterimol/L: 20.5482 
 
 Surface and Volume Properties
  Accessible surface: 611.847  Positive charged surface: 348.781  Negative charged surface: 263.066  Volume: 305.375
  Hydrophobic surface: 506.282  Hydrophilic surface: 105.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.